2-{1-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 544064
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H29N3O2S/c1-15-6-7-17(25-15)13-23-10-9-22(12-16(23)8-11-24)14-20-21-18-4-2-3-5-19(18)26-20/h6-7,16,24H,2-5,8-14H2,1H3
• InChIKey: USUOBKNVSFJLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(5-methyl-2-furyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4899078
• LogD (pH = 7.4): 2.0748694
• Log P: 2.366237
• 摩尔折射率: 105.1638 cm^3
• 极化性: 40.48068 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -2.74
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6